MMsINC Database Search


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MMsINC code: MMs02841133

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(c1ccc(cc1)C([NH+](CC)CC)C)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-4-19(5-2)15(3)16-11-13-18(14-12-16)20-17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7281 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.99628	SlogP: 3.5601	Reactive groups: 0

Topological Properties
Globularity: 0.113935	Sterimol/B1: 2.43626	Sterimol/B2: 4.00633	Sterimol/B3: 4.40081
Sterimol/B4: 7.04423	Sterimol/L: 15.8874

Surface and Volume Properties
Accessible surface: 556.19	Positive charged surface: 366.965	Negative charged surface: 189.225	Volume: 303.625
Hydrophobic surface: 487.09	Hydrophilic surface: 69.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02841132
PUBCHEM-ZINC01998694